3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one

C107H91F19N14O10 — CID 167705077

About 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one (PubChem CID 167705077) has the molecular formula C107H91F19N14O10 and a molecular weight of 2093.95 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one
• PubChem CID: 167705077
• Molecular Formula: C107H91F19N14O10
• Molecular Weight: 2093.95 g/mol
• Exact Mass: 2092.67
• IUPAC Name: 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one
• SMILES: CC(=O)C(F)(F)F.CC(C)NCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1.CN1CCN(Cc2cccc(-c3c(F)c(F)c(-c4cc(C(=O)O)c5c(c4)ncn5C)c(F)c3F)c2)CC1.Cn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc(C(=O)O)c21.Cn1nnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21
• InChI: InChI=1S/C27H24F4N4O2.C26H22F4N4O2.C26H21F4N3O3.C25H21F4N3O2.C3H3F3O/c1-33-6-8-35(9-7-33)13-15-4-3-5-16(10-15)20-22(28)24(30)21(25(31)23(20)29)17-11-18(27(36)37)26-19(12-17)32-14-34(26)2;1-33-25-17(26(35)36)11-16(12-18(25)31-32-33)20-23(29)21(27)19(22(28)24(20)30)15-7-5-6-14(10-15)13-34-8-3-2-4-9-34;1-32-13-31-18-11-16(10-17(25(18)32)26(34)35)20-23(29)21(27)19(22(28)24(20)30)15-4-2-3-14(9-15)12-33-5-7-36-8-6-33;1-12(2)30-10-13-5-4-6-14(7-13)18-20(26)22(28)19(23(29)21(18)27)15-8-16(25(33)34)24-17(9-15)31-11-32(24)3;1-2(7)3(4,5)6/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,36,37);5-7,10-12H,2-4,8-9,13H2,1H3,(H,35,36);2-4,9-11,13H,5-8,12H2,1H3,(H,34,35);4-9,11-12,30H,10H2,1-3H3,(H,33,34);1H3
• InChIKey: YZFTZIBANDAECZ-UHFFFAOYSA-N
• XLogP: 22.24
• TPSA: 284.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.95
LogP ≤ 5	22.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one?

The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one (CID 167705077) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one.

What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one?

The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CC(C)NCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1.CN1CCN(Cc2cccc(-c3c(F)c(F)c(-c4cc(C(=O)O)c5c(c4)ncn5C)c(F)c3F)c2)CC1.Cn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc(C(=O)O)c21.Cn1nnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21.

What is the InChIKey of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one?

The InChIKey is YZFTZIBANDAECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O2.C26H22F4N4O2.C26H21F4N3O3.C25H21F4N3O2.C3H3F3O/c1-33-6-8-35(9-7-33)13-15-4-3-5-16(10-15)20-22(28)24(30)21(25(31)23(20)29)17-11-18(27(36)37)26-19(12-17)32-14-34(26)2;1-33-25-17(26(35)36)11-16(12-18(25)31-32-33)20-23(29)21(27)19(22(28)24(20)30)15-7-5-6-14(10-15)13-34-8-3-2-4-9-34;1-32-13-31-18-11-16(10-17(25(18)32)26(34)35)20-23(29)21(27)19(22(28)24(20)30)15-4-2-3-14(9-15)12-33-5-7-36-8-6-33;1-12(2)30-10-13-5-4-6-14(7-13)18-20(26)22(28)19(23(29)21(18)27)15-8-16(25(33)34)24-17(9-15)31-11-32(24)3;1-2(7)3(4,5)6/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,36,37);5-7,10-12H,2-4,8-9,13H2,1H3,(H,35,36);2-4,9-11,13H,5-8,12H2,1H3,(H,34,35);4-9,11-12,30H,10H2,1-3H3,(H,33,34);1H3.

What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one?

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one has a molecular weight of 2093.95 g/mol, XLogP of 22.24, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 167705077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).